(16R,19S,21R)-12,15,15,19-tetramethyl-14-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11-hexaen-19-ol

C23H27NO2 — CID 15286150

IUPAC(16R,19S,21R)-12,15,15,19-tetramethyl-14-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11-hexaen-19-ol
SMILESCc1cc2c([nH]c3ccccc32)c2c1OC(C)(C)[C@@H]1CC[C@](C)(O)C[C@@H]21
InChIInChI=1S/C23H27NO2/c1-13-11-15-14-7-5-6-8-18(14)24-20(15)19-16-12-23(4,25)10-9-17(16)22(2,3)26-21(13)19/h5-8,11,16-17,24-25H,9-10,12H2,1-4H3/t16-,17-,23+/m1/s1
InChIKeyXGSIRVCZJNNOBQ-QZMQVMSPSA-N
MW349.47 g/mol
LogP5.44
Rot. Bonds

About (16R,19S,21R)-12,15,15,19-tetramethyl-14-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11-hexaen-19-ol

(16R,19S,21R)-12,15,15,19-tetramethyl-14-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11-hexaen-19-ol (PubChem CID 15286150) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is (16R,19S,21R)-12,15,15,19-tetramethyl-14-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11-hexaen-19-ol.

Molecular Properties

Compound Name(16R,19S,21R)-12,15,15,19-tetramethyl-14-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11-hexaen-19-ol
PubChem CID15286150
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name(16R,19S,21R)-12,15,15,19-tetramethyl-14-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11-hexaen-19-ol
SMILESCc1cc2c([nH]c3ccccc32)c2c1OC(C)(C)[C@@H]1CC[C@](C)(O)C[C@@H]21
InChIInChI=1S/C23H27NO2/c1-13-11-15-14-7-5-6-8-18(14)24-20(15)19-16-12-23(4,25)10-9-17(16)22(2,3)26-21(13)19/h5-8,11,16-17,24-25H,9-10,12H2,1-4H3/t16-,17-,23+/m1/s1
InChIKeyXGSIRVCZJNNOBQ-QZMQVMSPSA-N
XLogP5.44
TPSA45.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (16R,19S,21R)-12,15,15,19-tetramethyl-14-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11-hexaen-19-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16R,19S,21R)-12,15,15,19-tetramethyl-14-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11-hexaen-19-ol?
The IUPAC name of (16R,19S,21R)-12,15,15,19-tetramethyl-14-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11-hexaen-19-ol (CID 15286150) is (16R,19S,21R)-12,15,15,19-tetramethyl-14-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11-hexaen-19-ol.
What is the SMILES notation for (16R,19S,21R)-12,15,15,19-tetramethyl-14-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11-hexaen-19-ol?
The canonical SMILES for (16R,19S,21R)-12,15,15,19-tetramethyl-14-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11-hexaen-19-ol is Cc1cc2c([nH]c3ccccc32)c2c1OC(C)(C)[C@@H]1CC[C@](C)(O)C[C@@H]21.
What is the InChIKey of (16R,19S,21R)-12,15,15,19-tetramethyl-14-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11-hexaen-19-ol?
The InChIKey is XGSIRVCZJNNOBQ-QZMQVMSPSA-N. The full InChI is InChI=1S/C23H27NO2/c1-13-11-15-14-7-5-6-8-18(14)24-20(15)19-16-12-23(4,25)10-9-17(16)22(2,3)26-21(13)19/h5-8,11,16-17,24-25H,9-10,12H2,1-4H3/t16-,17-,23+/m1/s1.
What are the key properties of (16R,19S,21R)-12,15,15,19-tetramethyl-14-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11-hexaen-19-ol?
(16R,19S,21R)-12,15,15,19-tetramethyl-14-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11-hexaen-19-ol has a molecular weight of 349.47 g/mol, XLogP of 5.44, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (16R,19S,21R)-12,15,15,19-tetramethyl-14-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11-hexaen-19-ol is sourced from PubChem (CID 15286150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).